(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene

C9H12F2O3S — CID 143712065

IUPAC(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene
SMILESC=C/C(=C\C(=C/C)OC(F)F)S(C)(=O)=O
InChIInChI=1S/C9H12F2O3S/c1-4-7(14-9(10)11)6-8(5-2)15(3,12)13/h4-6,9H,2H2,1,3H3/b7-4+,8-6+
InChIKeyGCJORZXAIRYNIY-IJYBVRAASA-N
MW238.25 g/mol
LogP2.24
Rot. Bonds5

About (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene

(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene (PubChem CID 143712065) has the molecular formula C9H12F2O3S and a molecular weight of 238.25 g/mol. Its IUPAC name is (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene
PubChem CID143712065
Molecular FormulaC9H12F2O3S
Molecular Weight238.25 g/mol
Exact Mass238.05
IUPAC Name(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene
SMILESC=C/C(=C\C(=C/C)OC(F)F)S(C)(=O)=O
InChIInChI=1S/C9H12F2O3S/c1-4-7(14-9(10)11)6-8(5-2)15(3,12)13/h4-6,9H,2H2,1,3H3/b7-4+,8-6+
InChIKeyGCJORZXAIRYNIY-IJYBVRAASA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene (CID 143712065) is (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene is C=C/C(=C\C(=C/C)OC(F)F)S(C)(=O)=O.
What is the InChIKey of (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene?
The InChIKey is GCJORZXAIRYNIY-IJYBVRAASA-N. The full InChI is InChI=1S/C9H12F2O3S/c1-4-7(14-9(10)11)6-8(5-2)15(3,12)13/h4-6,9H,2H2,1,3H3/b7-4+,8-6+.
What are the key properties of (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene?
(3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene has a molecular weight of 238.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-(difluoromethoxy)-3-methylsulfonylhepta-1,3,5-triene is sourced from PubChem (CID 143712065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).